Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 10 3 149 119 27 Max 12 11 4 153 127 32 Sum 411 367 139 5425 4417 1061 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.1109 a.u. unit-cell volume = 102.7738 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.110948 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.0964237 0.0556702), wk = 0.0030053 k( 8) = ( 0.0000000 0.0964237 0.1670107), wk = 0.0030053 k( 9) = ( 0.0000000 0.0964237 0.2783511), wk = 0.0030053 k( 10) = ( 0.0000000 0.0964237 0.3896915), wk = 0.0030053 k( 11) = ( 0.0000000 0.0964237 0.5010320), wk = 0.0030053 k( 12) = ( 0.0000000 0.0964237 0.6123724), wk = 0.0015026 k( 13) = ( 0.0000000 0.1928473 0.1113404), wk = 0.0030053 k( 14) = ( 0.0000000 0.1928473 0.2226809), wk = 0.0030053 k( 15) = ( 0.0000000 0.1928473 0.3340213), wk = 0.0030053 k( 16) = ( 0.0000000 0.1928473 0.4453618), wk = 0.0030053 k( 17) = ( 0.0000000 0.1928473 0.5567022), wk = 0.0030053 k( 18) = ( 0.0000000 0.1928473 -0.0000000), wk = 0.0015026 k( 19) = ( 0.0000000 0.2892710 0.1670107), wk = 0.0030053 k( 20) = ( 0.0000000 0.2892710 0.2783511), wk = 0.0030053 k( 21) = ( 0.0000000 0.2892710 0.3896915), wk = 0.0030053 k( 22) = ( 0.0000000 0.2892710 0.5010320), wk = 0.0030053 k( 23) = ( 0.0000000 0.2892710 0.6123724), wk = 0.0015026 k( 24) = ( 0.0000000 0.2892710 -0.0556702), wk = 0.0030053 k( 25) = ( 0.0000000 0.3856946 0.2226809), wk = 0.0030053 k( 26) = ( 0.0000000 0.3856946 0.3340213), wk = 0.0030053 k( 27) = ( 0.0000000 0.3856946 0.4453618), wk = 0.0030053 k( 28) = ( 0.0000000 0.3856946 0.5567022), wk = 0.0030053 k( 29) = ( 0.0000000 0.3856946 -0.1113404), wk = 0.0030053 k( 30) = ( 0.0000000 0.3856946 -0.0000000), wk = 0.0015026 k( 31) = ( 0.0000000 0.4821183 0.2783511), wk = 0.0030053 k( 32) = ( 0.0000000 0.4821183 0.3896915), wk = 0.0030053 k( 33) = ( 0.0000000 0.4821183 0.5010320), wk = 0.0030053 k( 34) = ( 0.0000000 0.4821183 0.6123724), wk = 0.0015026 k( 35) = ( 0.0000000 0.4821183 -0.1670107), wk = 0.0030053 k( 36) = ( 0.0000000 0.4821183 -0.0556702), wk = 0.0030053 k( 37) = ( 0.0909091 0.0321412 0.0556702), wk = 0.0030053 k( 38) = ( 0.0909091 0.0321412 0.1670107), wk = 0.0030053 k( 39) = ( 0.0909091 0.0321412 0.2783511), wk = 0.0030053 k( 40) = ( 0.0909091 0.0321412 0.3896915), wk = 0.0030053 k( 41) = ( 0.0909091 0.0321412 0.5010320), wk = 0.0030053 k( 42) = ( 0.0909091 0.0321412 0.6123724), wk = 0.0015026 k( 43) = ( 0.0909091 0.1285649 0.1113404), wk = 0.0030053 k( 44) = ( 0.0909091 0.1285649 0.2226809), wk = 0.0030053 k( 45) = ( 0.0909091 0.1285649 0.3340213), wk = 0.0030053 k( 46) = ( 0.0909091 0.1285649 0.4453618), wk = 0.0030053 k( 47) = ( 0.0909091 0.1285649 0.5567022), wk = 0.0030053 k( 48) = ( 0.0909091 0.1285649 -0.0000000), wk = 0.0015026 k( 49) = ( 0.0909091 0.2249885 0.1670107), wk = 0.0030053 k( 50) = ( 0.0909091 0.2249885 0.2783511), wk = 0.0030053 k( 51) = ( 0.0909091 0.2249885 0.3896915), wk = 0.0030053 k( 52) = ( 0.0909091 0.2249885 0.5010320), wk = 0.0030053 k( 53) = ( 0.0909091 0.2249885 0.6123724), wk = 0.0015026 k( 54) = ( 0.0909091 0.2249885 -0.0556702), wk = 0.0030053 k( 55) = ( 0.0909091 0.3214122 0.2226809), wk = 0.0030053 k( 56) = ( 0.0909091 0.3214122 0.3340213), wk = 0.0030053 k( 57) = ( 0.0909091 0.3214122 0.4453618), wk = 0.0030053 k( 58) = ( 0.0909091 0.3214122 0.5567022), wk = 0.0030053 k( 59) = ( 0.0909091 0.3214122 -0.1113404), wk = 0.0030053 k( 60) = ( 0.0909091 0.3214122 -0.0000000), wk = 0.0015026 k( 61) = ( 0.0909091 0.4178358 0.2783511), wk = 0.0030053 k( 62) = ( 0.0909091 0.4178358 0.3896915), wk = 0.0030053 k( 63) = ( 0.0909091 0.4178358 0.5010320), wk = 0.0030053 k( 64) = ( 0.0909091 0.4178358 0.6123724), wk = 0.0015026 k( 65) = ( 0.0909091 0.4178358 -0.1670107), wk = 0.0030053 k( 66) = ( 0.0909091 0.4178358 -0.0556702), wk = 0.0030053 k( 67) = ( 0.0909091 0.5142595 0.3340213), wk = 0.0030053 k( 68) = ( 0.0909091 0.5142595 0.4453618), wk = 0.0030053 k( 69) = ( 0.0909091 0.5142595 0.5567022), wk = 0.0030053 k( 70) = ( 0.0909091 0.5142595 -0.2226809), wk = 0.0030053 k( 71) = ( 0.0909091 0.5142595 -0.1113404), wk = 0.0030053 k( 72) = ( 0.0909091 0.5142595 -0.0000000), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4499770 -0.2226809), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4499770 -0.1113404), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4499770 0.0000000), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4499770 0.3340213), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4499770 -0.7793831), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4499770 -0.6680427), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3535534 -0.1670107), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3535534 -0.0556702), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3535534 0.2783511), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3535534 0.3896915), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3535534 -0.7237129), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3535534 -0.6123724), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2571297 -0.1113404), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2571297 0.0000000), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2571297 0.2226809), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2571297 0.3340213), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2571297 0.4453618), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2571297 -0.6680427), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1607061 -0.0556702), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1607061 0.1670107), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1607061 0.2783511), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1607061 0.3896915), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1607061 0.5010320), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1607061 -0.6123724), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0642824 -0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0642824 0.1113404), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0642824 0.2226809), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0642824 0.3340213), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0642824 0.4453618), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0642824 0.5567022), wk = 0.0030053 k( 103) = ( 0.1818182 0.0642824 0.1113404), wk = 0.0030053 k( 104) = ( 0.1818182 0.0642824 0.2226809), wk = 0.0030053 k( 105) = ( 0.1818182 0.0642824 0.3340213), wk = 0.0030053 k( 106) = ( 0.1818182 0.0642824 0.4453618), wk = 0.0030053 k( 107) = ( 0.1818182 0.0642824 0.5567022), wk = 0.0030053 k( 108) = ( 0.1818182 0.0642824 -0.0000000), wk = 0.0015026 k( 109) = ( 0.1818182 0.1607061 0.1670107), wk = 0.0030053 k( 110) = ( 0.1818182 0.1607061 0.2783511), wk = 0.0030053 k( 111) = ( 0.1818182 0.1607061 0.3896915), wk = 0.0030053 k( 112) = ( 0.1818182 0.1607061 0.5010320), wk = 0.0030053 k( 113) = ( 0.1818182 0.1607061 0.6123724), wk = 0.0015026 k( 114) = ( 0.1818182 0.1607061 -0.0556702), wk = 0.0030053 k( 115) = ( 0.1818182 0.2571297 0.2226809), wk = 0.0030053 k( 116) = ( 0.1818182 0.2571297 0.3340213), wk = 0.0030053 k( 117) = ( 0.1818182 0.2571297 0.4453618), wk = 0.0030053 k( 118) = ( 0.1818182 0.2571297 0.5567022), wk = 0.0030053 k( 119) = ( 0.1818182 0.2571297 -0.1113404), wk = 0.0030053 k( 120) = ( 0.1818182 0.2571297 -0.0000000), wk = 0.0015026 k( 121) = ( 0.1818182 0.3535534 0.2783511), wk = 0.0030053 k( 122) = ( 0.1818182 0.3535534 0.3896915), wk = 0.0030053 k( 123) = ( 0.1818182 0.3535534 0.5010320), wk = 0.0030053 k( 124) = ( 0.1818182 0.3535534 0.6123724), wk = 0.0015026 k( 125) = ( 0.1818182 0.3535534 -0.1670107), wk = 0.0030053 k( 126) = ( 0.1818182 0.3535534 -0.0556702), wk = 0.0030053 k( 127) = ( 0.1818182 0.4499770 0.3340213), wk = 0.0030053 k( 128) = ( 0.1818182 0.4499770 0.4453618), wk = 0.0030053 k( 129) = ( 0.1818182 0.4499770 0.5567022), wk = 0.0030053 k( 130) = ( 0.1818182 0.4499770 -0.2226809), wk = 0.0030053 k( 131) = ( 0.1818182 0.4499770 -0.1113404), wk = 0.0030053 k( 132) = ( 0.1818182 0.4499770 -0.0000000), wk = 0.0015026 k( 133) = ( 0.1818182 0.5464007 0.3896915), wk = 0.0030053 k( 134) = ( 0.1818182 0.5464007 0.5010320), wk = 0.0030053 k( 135) = ( 0.1818182 0.5464007 0.6123724), wk = 0.0015026 k( 136) = ( 0.1818182 0.5464007 0.9463938), wk = 0.0030053 k( 137) = ( 0.1818182 0.5464007 -0.1670107), wk = 0.0030053 k( 138) = ( 0.1818182 0.5464007 -0.0556702), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4178358 -0.1670107), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4178358 -0.0556702), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4178358 0.2783511), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4178358 0.3896915), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4178358 -0.7237129), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4178358 -0.6123724), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3214122 -0.1113404), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3214122 0.0000000), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3214122 0.2226809), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3214122 0.3340213), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3214122 0.4453618), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3214122 -0.6680427), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2249885 -0.0556702), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2249885 0.1670107), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2249885 0.2783511), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2249885 0.3896915), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2249885 0.5010320), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2249885 -0.6123724), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1285649 0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1285649 0.1113404), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1285649 0.2226809), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1285649 0.3340213), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1285649 0.4453618), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1285649 0.5567022), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0321412 0.0556702), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0321412 0.1670107), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0321412 0.2783511), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0321412 0.3896915), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0321412 0.5010320), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0321412 0.6123724), wk = 0.0015026 k( 169) = ( 0.2727273 0.0964237 0.1670107), wk = 0.0030053 k( 170) = ( 0.2727273 0.0964237 0.2783511), wk = 0.0030053 k( 171) = ( 0.2727273 0.0964237 0.3896915), wk = 0.0030053 k( 172) = ( 0.2727273 0.0964237 0.5010320), wk = 0.0030053 k( 173) = ( 0.2727273 0.0964237 0.6123724), wk = 0.0015026 k( 174) = ( 0.2727273 0.0964237 -0.0556702), wk = 0.0030053 k( 175) = ( 0.2727273 0.1928473 0.2226809), wk = 0.0030053 k( 176) = ( 0.2727273 0.1928473 0.3340213), wk = 0.0030053 k( 177) = ( 0.2727273 0.1928473 0.4453618), wk = 0.0030053 k( 178) = ( 0.2727273 0.1928473 0.5567022), wk = 0.0030053 k( 179) = ( 0.2727273 0.1928473 -0.1113404), wk = 0.0030053 k( 180) = ( 0.2727273 0.1928473 -0.0000000), wk = 0.0015026 k( 181) = ( 0.2727273 0.2892710 0.2783511), wk = 0.0030053 k( 182) = ( 0.2727273 0.2892710 0.3896915), wk = 0.0030053 k( 183) = ( 0.2727273 0.2892710 0.5010320), wk = 0.0030053 k( 184) = ( 0.2727273 0.2892710 0.6123724), wk = 0.0015026 k( 185) = ( 0.2727273 0.2892710 -0.1670107), wk = 0.0030053 k( 186) = ( 0.2727273 0.2892710 -0.0556702), wk = 0.0030053 k( 187) = ( 0.2727273 0.3856946 0.3340213), wk = 0.0030053 k( 188) = ( 0.2727273 0.3856946 0.4453618), wk = 0.0030053 k( 189) = ( 0.2727273 0.3856946 0.5567022), wk = 0.0030053 k( 190) = ( 0.2727273 0.3856946 -0.2226809), wk = 0.0030053 k( 191) = ( 0.2727273 0.3856946 -0.1113404), wk = 0.0030053 k( 192) = ( 0.2727273 0.3856946 -0.0000000), wk = 0.0015026 k( 193) = ( 0.2727273 0.4821183 0.3896915), wk = 0.0030053 k( 194) = ( 0.2727273 0.4821183 0.5010320), wk = 0.0030053 k( 195) = ( 0.2727273 0.4821183 0.6123724), wk = 0.0015026 k( 196) = ( 0.2727273 0.4821183 0.9463938), wk = 0.0030053 k( 197) = ( 0.2727273 0.4821183 -0.1670107), wk = 0.0030053 k( 198) = ( 0.2727273 0.4821183 -0.0556702), wk = 0.0030053 k( 199) = ( 0.2727273 0.5785419 0.4453618), wk = 0.0030053 k( 200) = ( 0.2727273 0.5785419 0.5567022), wk = 0.0030053 k( 201) = ( 0.2727273 0.5785419 0.8907235), wk = 0.0030053 k( 202) = ( 0.2727273 0.5785419 1.0020640), wk = 0.0030053 k( 203) = ( 0.2727273 0.5785419 -0.1113404), wk = 0.0030053 k( 204) = ( 0.2727273 0.5785419 -0.0000000), wk = 0.0015026 k( 205) = ( 0.2727273 -0.3856946 -0.1113404), wk = 0.0030053 k( 206) = ( 0.2727273 -0.3856946 0.0000000), wk = 0.0015026 k( 207) = ( 0.2727273 -0.3856946 0.2226809), wk = 0.0030053 k( 208) = ( 0.2727273 -0.3856946 0.3340213), wk = 0.0030053 k( 209) = ( 0.2727273 -0.3856946 0.4453618), wk = 0.0030053 k( 210) = ( 0.2727273 -0.3856946 -0.6680427), wk = 0.0030053 k( 211) = ( 0.2727273 -0.2892710 -0.0556702), wk = 0.0030053 k( 212) = ( 0.2727273 -0.2892710 0.1670107), wk = 0.0030053 k( 213) = ( 0.2727273 -0.2892710 0.2783511), wk = 0.0030053 k( 214) = ( 0.2727273 -0.2892710 0.3896915), wk = 0.0030053 k( 215) = ( 0.2727273 -0.2892710 0.5010320), wk = 0.0030053 k( 216) = ( 0.2727273 -0.2892710 -0.6123724), wk = 0.0015026 k( 217) = ( 0.2727273 -0.1928473 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.1928473 0.1113404), wk = 0.0030053 k( 219) = ( 0.2727273 -0.1928473 0.2226809), wk = 0.0030053 k( 220) = ( 0.2727273 -0.1928473 0.3340213), wk = 0.0030053 k( 221) = ( 0.2727273 -0.1928473 0.4453618), wk = 0.0030053 k( 222) = ( 0.2727273 -0.1928473 0.5567022), wk = 0.0030053 k( 223) = ( 0.2727273 -0.0964237 0.0556702), wk = 0.0030053 k( 224) = ( 0.2727273 -0.0964237 0.1670107), wk = 0.0030053 k( 225) = ( 0.2727273 -0.0964237 0.2783511), wk = 0.0030053 k( 226) = ( 0.2727273 -0.0964237 0.3896915), wk = 0.0030053 k( 227) = ( 0.2727273 -0.0964237 0.5010320), wk = 0.0030053 k( 228) = ( 0.2727273 -0.0964237 0.6123724), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0000000 0.1113404), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0000000 0.2226809), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0000000 0.3340213), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0000000 0.4453618), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0000000 0.5567022), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0015026 k( 235) = ( 0.3636364 0.1285649 0.2226809), wk = 0.0030053 k( 236) = ( 0.3636364 0.1285649 0.3340213), wk = 0.0030053 k( 237) = ( 0.3636364 0.1285649 0.4453618), wk = 0.0030053 k( 238) = ( 0.3636364 0.1285649 0.5567022), wk = 0.0030053 k( 239) = ( 0.3636364 0.1285649 -0.1113404), wk = 0.0030053 k( 240) = ( 0.3636364 0.1285649 -0.0000000), wk = 0.0015026 k( 241) = ( 0.3636364 0.2249885 0.2783511), wk = 0.0030053 k( 242) = ( 0.3636364 0.2249885 0.3896915), wk = 0.0030053 k( 243) = ( 0.3636364 0.2249885 0.5010320), wk = 0.0030053 k( 244) = ( 0.3636364 0.2249885 0.6123724), wk = 0.0015026 k( 245) = ( 0.3636364 0.2249885 -0.1670107), wk = 0.0030053 k( 246) = ( 0.3636364 0.2249885 -0.0556702), wk = 0.0030053 k( 247) = ( 0.3636364 0.3214122 0.3340213), wk = 0.0030053 k( 248) = ( 0.3636364 0.3214122 0.4453618), wk = 0.0030053 k( 249) = ( 0.3636364 0.3214122 0.5567022), wk = 0.0030053 k( 250) = ( 0.3636364 0.3214122 -0.2226809), wk = 0.0030053 k( 251) = ( 0.3636364 0.3214122 -0.1113404), wk = 0.0030053 k( 252) = ( 0.3636364 0.3214122 -0.0000000), wk = 0.0015026 k( 253) = ( 0.3636364 0.4178358 0.3896915), wk = 0.0030053 k( 254) = ( 0.3636364 0.4178358 0.5010320), wk = 0.0030053 k( 255) = ( 0.3636364 0.4178358 0.6123724), wk = 0.0015026 k( 256) = ( 0.3636364 0.4178358 0.9463938), wk = 0.0030053 k( 257) = ( 0.3636364 0.4178358 -0.1670107), wk = 0.0030053 k( 258) = ( 0.3636364 0.4178358 -0.0556702), wk = 0.0030053 k( 259) = ( 0.3636364 0.5142595 0.4453618), wk = 0.0030053 k( 260) = ( 0.3636364 0.5142595 0.5567022), wk = 0.0030053 k( 261) = ( 0.3636364 0.5142595 0.8907235), wk = 0.0030053 k( 262) = ( 0.3636364 0.5142595 1.0020640), wk = 0.0030053 k( 263) = ( 0.3636364 0.5142595 -0.1113404), wk = 0.0030053 k( 264) = ( 0.3636364 0.5142595 -0.0000000), wk = 0.0015026 k( 265) = ( 0.3636364 0.6106831 0.5010320), wk = 0.0030053 k( 266) = ( 0.3636364 0.6106831 0.6123724), wk = 0.0015026 k( 267) = ( 0.3636364 0.6106831 0.8350533), wk = 0.0030053 k( 268) = ( 0.3636364 0.6106831 0.9463938), wk = 0.0030053 k( 269) = ( 0.3636364 0.6106831 1.0577342), wk = 0.0030053 k( 270) = ( 0.3636364 0.6106831 -0.0556702), wk = 0.0030053 k( 271) = ( 0.3636364 -0.3535534 -0.0556702), wk = 0.0030053 k( 272) = ( 0.3636364 -0.3535534 0.1670107), wk = 0.0030053 k( 273) = ( 0.3636364 -0.3535534 0.2783511), wk = 0.0030053 k( 274) = ( 0.3636364 -0.3535534 0.3896915), wk = 0.0030053 k( 275) = ( 0.3636364 -0.3535534 0.5010320), wk = 0.0030053 k( 276) = ( 0.3636364 -0.3535534 -0.6123724), wk = 0.0015026 k( 277) = ( 0.3636364 -0.2571297 0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.2571297 0.1113404), wk = 0.0030053 k( 279) = ( 0.3636364 -0.2571297 0.2226809), wk = 0.0030053 k( 280) = ( 0.3636364 -0.2571297 0.3340213), wk = 0.0030053 k( 281) = ( 0.3636364 -0.2571297 0.4453618), wk = 0.0030053 k( 282) = ( 0.3636364 -0.2571297 0.5567022), wk = 0.0030053 k( 283) = ( 0.3636364 -0.1607061 0.0556702), wk = 0.0030053 k( 284) = ( 0.3636364 -0.1607061 0.1670107), wk = 0.0030053 k( 285) = ( 0.3636364 -0.1607061 0.2783511), wk = 0.0030053 k( 286) = ( 0.3636364 -0.1607061 0.3896915), wk = 0.0030053 k( 287) = ( 0.3636364 -0.1607061 0.5010320), wk = 0.0030053 k( 288) = ( 0.3636364 -0.1607061 0.6123724), wk = 0.0015026 k( 289) = ( 0.3636364 -0.0642824 0.1113404), wk = 0.0030053 k( 290) = ( 0.3636364 -0.0642824 0.2226809), wk = 0.0030053 k( 291) = ( 0.3636364 -0.0642824 0.3340213), wk = 0.0030053 k( 292) = ( 0.3636364 -0.0642824 0.4453618), wk = 0.0030053 k( 293) = ( 0.3636364 -0.0642824 0.5567022), wk = 0.0030053 k( 294) = ( 0.3636364 -0.0642824 -0.0000000), wk = 0.0015026 k( 295) = ( 0.3636364 0.0321412 0.1670107), wk = 0.0030053 k( 296) = ( 0.3636364 0.0321412 0.2783511), wk = 0.0030053 k( 297) = ( 0.3636364 0.0321412 0.3896915), wk = 0.0030053 k( 298) = ( 0.3636364 0.0321412 0.5010320), wk = 0.0030053 k( 299) = ( 0.3636364 0.0321412 0.6123724), wk = 0.0015026 k( 300) = ( 0.3636364 0.0321412 -0.0556702), wk = 0.0030053 k( 301) = ( 0.4545455 0.1607061 0.2783511), wk = 0.0030053 k( 302) = ( 0.4545455 0.1607061 0.3896915), wk = 0.0030053 k( 303) = ( 0.4545455 0.1607061 0.5010320), wk = 0.0030053 k( 304) = ( 0.4545455 0.1607061 0.6123724), wk = 0.0015026 k( 305) = ( 0.4545455 0.1607061 -0.1670107), wk = 0.0030053 k( 306) = ( 0.4545455 0.1607061 -0.0556702), wk = 0.0030053 k( 307) = ( 0.4545455 0.2571297 0.3340213), wk = 0.0030053 k( 308) = ( 0.4545455 0.2571297 0.4453618), wk = 0.0030053 k( 309) = ( 0.4545455 0.2571297 0.5567022), wk = 0.0030053 k( 310) = ( 0.4545455 0.2571297 -0.2226809), wk = 0.0030053 k( 311) = ( 0.4545455 0.2571297 -0.1113404), wk = 0.0030053 k( 312) = ( 0.4545455 0.2571297 -0.0000000), wk = 0.0015026 k( 313) = ( 0.4545455 0.3535534 0.3896915), wk = 0.0030053 k( 314) = ( 0.4545455 0.3535534 0.5010320), wk = 0.0030053 k( 315) = ( 0.4545455 0.3535534 0.6123724), wk = 0.0015026 k( 316) = ( 0.4545455 0.3535534 0.9463938), wk = 0.0030053 k( 317) = ( 0.4545455 0.3535534 -0.1670107), wk = 0.0030053 k( 318) = ( 0.4545455 0.3535534 -0.0556702), wk = 0.0030053 k( 319) = ( 0.4545455 0.4499770 0.4453618), wk = 0.0030053 k( 320) = ( 0.4545455 0.4499770 0.5567022), wk = 0.0030053 k( 321) = ( 0.4545455 0.4499770 0.8907235), wk = 0.0030053 k( 322) = ( 0.4545455 0.4499770 1.0020640), wk = 0.0030053 k( 323) = ( 0.4545455 0.4499770 -0.1113404), wk = 0.0030053 k( 324) = ( 0.4545455 0.4499770 -0.0000000), wk = 0.0015026 k( 325) = ( 0.4545455 0.5464007 0.5010320), wk = 0.0030053 k( 326) = ( 0.4545455 0.5464007 0.6123724), wk = 0.0015026 k( 327) = ( 0.4545455 0.5464007 0.8350533), wk = 0.0030053 k( 328) = ( 0.4545455 0.5464007 0.9463938), wk = 0.0030053 k( 329) = ( 0.4545455 0.5464007 1.0577342), wk = 0.0030053 k( 330) = ( 0.4545455 0.5464007 -0.0556702), wk = 0.0030053 k( 331) = ( 0.4545455 0.6428243 0.5567022), wk = 0.0030053 k( 332) = ( 0.4545455 0.6428243 0.7793831), wk = 0.0030053 k( 333) = ( 0.4545455 0.6428243 0.8907235), wk = 0.0030053 k( 334) = ( 0.4545455 0.6428243 1.0020640), wk = 0.0030053 k( 335) = ( 0.4545455 0.6428243 1.1134044), wk = 0.0030053 k( 336) = ( 0.4545455 0.6428243 -0.0000000), wk = 0.0015026 k( 337) = ( 0.4545455 -0.3214122 0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.3214122 0.1113404), wk = 0.0030053 k( 339) = ( 0.4545455 -0.3214122 0.2226809), wk = 0.0030053 k( 340) = ( 0.4545455 -0.3214122 0.3340213), wk = 0.0030053 k( 341) = ( 0.4545455 -0.3214122 0.4453618), wk = 0.0030053 k( 342) = ( 0.4545455 -0.3214122 0.5567022), wk = 0.0030053 k( 343) = ( 0.4545455 -0.2249885 0.0556702), wk = 0.0030053 k( 344) = ( 0.4545455 -0.2249885 0.1670107), wk = 0.0030053 k( 345) = ( 0.4545455 -0.2249885 0.2783511), wk = 0.0030053 k( 346) = ( 0.4545455 -0.2249885 0.3896915), wk = 0.0030053 k( 347) = ( 0.4545455 -0.2249885 0.5010320), wk = 0.0030053 k( 348) = ( 0.4545455 -0.2249885 0.6123724), wk = 0.0015026 k( 349) = ( 0.4545455 -0.1285649 0.1113404), wk = 0.0030053 k( 350) = ( 0.4545455 -0.1285649 0.2226809), wk = 0.0030053 k( 351) = ( 0.4545455 -0.1285649 0.3340213), wk = 0.0030053 k( 352) = ( 0.4545455 -0.1285649 0.4453618), wk = 0.0030053 k( 353) = ( 0.4545455 -0.1285649 0.5567022), wk = 0.0030053 k( 354) = ( 0.4545455 -0.1285649 -0.0000000), wk = 0.0015026 k( 355) = ( 0.4545455 -0.0321412 0.1670107), wk = 0.0030053 k( 356) = ( 0.4545455 -0.0321412 0.2783511), wk = 0.0030053 k( 357) = ( 0.4545455 -0.0321412 0.3896915), wk = 0.0030053 k( 358) = ( 0.4545455 -0.0321412 0.5010320), wk = 0.0030053 k( 359) = ( 0.4545455 -0.0321412 0.6123724), wk = 0.0015026 k( 360) = ( 0.4545455 -0.0321412 -0.0556702), wk = 0.0030053 k( 361) = ( 0.4545455 0.0642824 0.2226809), wk = 0.0030053 k( 362) = ( 0.4545455 0.0642824 0.3340213), wk = 0.0030053 k( 363) = ( 0.4545455 0.0642824 0.4453618), wk = 0.0030053 k( 364) = ( 0.4545455 0.0642824 0.5567022), wk = 0.0030053 k( 365) = ( 0.4545455 0.0642824 -0.1113404), wk = 0.0030053 k( 366) = ( 0.4545455 0.0642824 -0.0000000), wk = 0.0015026 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0030053 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0030053 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0030053 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0030053 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0030053 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0015026 k( 13) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0030053 k( 14) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0030053 k( 15) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0030053 k( 16) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0030053 k( 17) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0030053 k( 18) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0015026 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0030053 k( 20) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0030053 k( 21) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0030053 k( 22) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0030053 k( 23) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0015026 k( 24) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0030053 k( 25) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0030053 k( 26) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0030053 k( 27) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0030053 k( 28) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0030053 k( 29) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0030053 k( 30) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0015026 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0030053 k( 32) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0030053 k( 33) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0030053 k( 34) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0015026 k( 35) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0030053 k( 36) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0030053 k( 37) = ( 0.0909091 -0.0000000 0.0000000), wk = 0.0030053 k( 38) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0030053 k( 39) = ( 0.0909091 -0.0000000 0.1818182), wk = 0.0030053 k( 40) = ( 0.0909091 -0.0000000 0.2727273), wk = 0.0030053 k( 41) = ( 0.0909091 -0.0000000 0.3636364), wk = 0.0030053 k( 42) = ( 0.0909091 -0.0000000 0.4545455), wk = 0.0015026 k( 43) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0030053 k( 44) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0030053 k( 45) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0030053 k( 46) = ( 0.0909091 0.0909091 0.2727273), wk = 0.0030053 k( 47) = ( 0.0909091 0.0909091 0.3636364), wk = 0.0030053 k( 48) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0015026 k( 49) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0030053 k( 50) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0030053 k( 51) = ( 0.0909091 0.1818182 0.1818182), wk = 0.0030053 k( 52) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0030053 k( 53) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0015026 k( 54) = ( 0.0909091 0.1818182 -0.1818182), wk = 0.0030053 k( 55) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0030053 k( 56) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0030053 k( 57) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0030053 k( 58) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0030053 k( 59) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0030053 k( 60) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0015026 k( 61) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0030053 k( 62) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0030053 k( 63) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0030053 k( 64) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0015026 k( 65) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0030053 k( 66) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0030053 k( 67) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0030053 k( 68) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0030053 k( 69) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0030053 k( 70) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0030053 k( 71) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0030053 k( 72) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4545455 0.0000000), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4545455 0.0909091), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4545455 -0.3636364), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3636364 0.0000000), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3636364 0.0909091), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3636364 0.3636364), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3636364 0.4545455), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3636364 -0.4545455), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3636364 -0.3636364), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2727273 -0.0000000), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2727273 0.0909091), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2727273 0.2727273), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2727273 0.3636364), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2727273 0.4545455), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2727273 -0.4545455), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1818182 -0.0000000), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1818182 0.1818182), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1818182 0.2727273), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1818182 0.3636364), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1818182 0.4545455), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1818182 -0.4545455), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0909091 -0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0909091 0.0909091), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0909091 0.1818182), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0909091 0.2727273), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0909091 0.3636364), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0909091 0.4545455), wk = 0.0030053 k( 103) = ( 0.1818182 -0.0000000 0.0000000), wk = 0.0030053 k( 104) = ( 0.1818182 -0.0000000 0.0909091), wk = 0.0030053 k( 105) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0030053 k( 106) = ( 0.1818182 -0.0000000 0.2727273), wk = 0.0030053 k( 107) = ( 0.1818182 -0.0000000 0.3636364), wk = 0.0030053 k( 108) = ( 0.1818182 -0.0000000 -0.0909091), wk = 0.0015026 k( 109) = ( 0.1818182 0.0909091 0.0000000), wk = 0.0030053 k( 110) = ( 0.1818182 0.0909091 0.0909091), wk = 0.0030053 k( 111) = ( 0.1818182 0.0909091 0.1818182), wk = 0.0030053 k( 112) = ( 0.1818182 0.0909091 0.2727273), wk = 0.0030053 k( 113) = ( 0.1818182 0.0909091 0.3636364), wk = 0.0015026 k( 114) = ( 0.1818182 0.0909091 -0.1818182), wk = 0.0030053 k( 115) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0030053 k( 116) = ( 0.1818182 0.1818182 0.0909091), wk = 0.0030053 k( 117) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0030053 k( 118) = ( 0.1818182 0.1818182 0.2727273), wk = 0.0030053 k( 119) = ( 0.1818182 0.1818182 -0.2727273), wk = 0.0030053 k( 120) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0015026 k( 121) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0030053 k( 122) = ( 0.1818182 0.2727273 0.0909091), wk = 0.0030053 k( 123) = ( 0.1818182 0.2727273 0.1818182), wk = 0.0030053 k( 124) = ( 0.1818182 0.2727273 0.2727273), wk = 0.0015026 k( 125) = ( 0.1818182 0.2727273 -0.3636364), wk = 0.0030053 k( 126) = ( 0.1818182 0.2727273 -0.2727273), wk = 0.0030053 k( 127) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0030053 k( 128) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0030053 k( 129) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0030053 k( 130) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0030053 k( 131) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0030053 k( 132) = ( 0.1818182 0.3636364 -0.2727273), wk = 0.0015026 k( 133) = ( 0.1818182 0.4545455 0.0000000), wk = 0.0030053 k( 134) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0030053 k( 135) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0015026 k( 136) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0030053 k( 137) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0030053 k( 138) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3636364 -0.0000000), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3636364 0.0909091), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3636364 0.2727273), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3636364 0.3636364), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3636364 0.4545455), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3636364 -0.4545455), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2727273 -0.0000000), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2727273 0.1818182), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2727273 0.2727273), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2727273 0.3636364), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2727273 0.4545455), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2727273 -0.4545455), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1818182 -0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1818182 0.0909091), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1818182 0.1818182), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1818182 0.2727273), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1818182 0.3636364), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1818182 0.4545455), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0909091 0.0000000), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0909091 0.0909091), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0909091 0.1818182), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0909091 0.2727273), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0909091 0.3636364), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0909091 0.4545455), wk = 0.0015026 k( 169) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0030053 k( 170) = ( 0.2727273 -0.0000000 0.0909091), wk = 0.0030053 k( 171) = ( 0.2727273 -0.0000000 0.1818182), wk = 0.0030053 k( 172) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0030053 k( 173) = ( 0.2727273 -0.0000000 0.3636364), wk = 0.0015026 k( 174) = ( 0.2727273 -0.0000000 -0.1818182), wk = 0.0030053 k( 175) = ( 0.2727273 0.0909091 0.0000000), wk = 0.0030053 k( 176) = ( 0.2727273 0.0909091 0.0909091), wk = 0.0030053 k( 177) = ( 0.2727273 0.0909091 0.1818182), wk = 0.0030053 k( 178) = ( 0.2727273 0.0909091 0.2727273), wk = 0.0030053 k( 179) = ( 0.2727273 0.0909091 -0.2727273), wk = 0.0030053 k( 180) = ( 0.2727273 0.0909091 -0.1818182), wk = 0.0015026 k( 181) = ( 0.2727273 0.1818182 0.0000000), wk = 0.0030053 k( 182) = ( 0.2727273 0.1818182 0.0909091), wk = 0.0030053 k( 183) = ( 0.2727273 0.1818182 0.1818182), wk = 0.0030053 k( 184) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0015026 k( 185) = ( 0.2727273 0.1818182 -0.3636364), wk = 0.0030053 k( 186) = ( 0.2727273 0.1818182 -0.2727273), wk = 0.0030053 k( 187) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0030053 k( 188) = ( 0.2727273 0.2727273 0.0909091), wk = 0.0030053 k( 189) = ( 0.2727273 0.2727273 0.1818182), wk = 0.0030053 k( 190) = ( 0.2727273 0.2727273 -0.4545455), wk = 0.0030053 k( 191) = ( 0.2727273 0.2727273 -0.3636364), wk = 0.0030053 k( 192) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0015026 k( 193) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0030053 k( 194) = ( 0.2727273 0.3636364 0.0909091), wk = 0.0030053 k( 195) = ( 0.2727273 0.3636364 0.1818182), wk = 0.0015026 k( 196) = ( 0.2727273 0.3636364 0.4545455), wk = 0.0030053 k( 197) = ( 0.2727273 0.3636364 -0.4545455), wk = 0.0030053 k( 198) = ( 0.2727273 0.3636364 -0.3636364), wk = 0.0030053 k( 199) = ( 0.2727273 0.4545455 0.0000000), wk = 0.0030053 k( 200) = ( 0.2727273 0.4545455 0.0909091), wk = 0.0030053 k( 201) = ( 0.2727273 0.4545455 0.3636364), wk = 0.0030053 k( 202) = ( 0.2727273 0.4545455 0.4545455), wk = 0.0030053 k( 203) = ( 0.2727273 0.4545455 -0.4545455), wk = 0.0030053 k( 204) = ( 0.2727273 0.4545455 -0.3636364), wk = 0.0015026 k( 205) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0030053 k( 206) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0015026 k( 207) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0030053 k( 208) = ( 0.2727273 -0.4545455 0.3636364), wk = 0.0030053 k( 209) = ( 0.2727273 -0.4545455 0.4545455), wk = 0.0030053 k( 210) = ( 0.2727273 -0.4545455 -0.4545455), wk = 0.0030053 k( 211) = ( 0.2727273 -0.3636364 0.0000000), wk = 0.0030053 k( 212) = ( 0.2727273 -0.3636364 0.1818182), wk = 0.0030053 k( 213) = ( 0.2727273 -0.3636364 0.2727273), wk = 0.0030053 k( 214) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0030053 k( 215) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0030053 k( 216) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0015026 k( 217) = ( 0.2727273 -0.2727273 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.2727273 0.0909091), wk = 0.0030053 k( 219) = ( 0.2727273 -0.2727273 0.1818182), wk = 0.0030053 k( 220) = ( 0.2727273 -0.2727273 0.2727273), wk = 0.0030053 k( 221) = ( 0.2727273 -0.2727273 0.3636364), wk = 0.0030053 k( 222) = ( 0.2727273 -0.2727273 0.4545455), wk = 0.0030053 k( 223) = ( 0.2727273 -0.1818182 0.0000000), wk = 0.0030053 k( 224) = ( 0.2727273 -0.1818182 0.0909091), wk = 0.0030053 k( 225) = ( 0.2727273 -0.1818182 0.1818182), wk = 0.0030053 k( 226) = ( 0.2727273 -0.1818182 0.2727273), wk = 0.0030053 k( 227) = ( 0.2727273 -0.1818182 0.3636364), wk = 0.0030053 k( 228) = ( 0.2727273 -0.1818182 0.4545455), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0909091 -0.0000000), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0909091 0.0909091), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0909091 0.1818182), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0909091 0.2727273), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0909091 0.3636364), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0909091 -0.0909091), wk = 0.0015026 k( 235) = ( 0.3636364 -0.0000000 0.0000000), wk = 0.0030053 k( 236) = ( 0.3636364 -0.0000000 0.0909091), wk = 0.0030053 k( 237) = ( 0.3636364 -0.0000000 0.1818182), wk = 0.0030053 k( 238) = ( 0.3636364 -0.0000000 0.2727273), wk = 0.0030053 k( 239) = ( 0.3636364 -0.0000000 -0.2727273), wk = 0.0030053 k( 240) = ( 0.3636364 -0.0000000 -0.1818182), wk = 0.0015026 k( 241) = ( 0.3636364 0.0909091 -0.0000000), wk = 0.0030053 k( 242) = ( 0.3636364 0.0909091 0.0909091), wk = 0.0030053 k( 243) = ( 0.3636364 0.0909091 0.1818182), wk = 0.0030053 k( 244) = ( 0.3636364 0.0909091 0.2727273), wk = 0.0015026 k( 245) = ( 0.3636364 0.0909091 -0.3636364), wk = 0.0030053 k( 246) = ( 0.3636364 0.0909091 -0.2727273), wk = 0.0030053 k( 247) = ( 0.3636364 0.1818182 0.0000000), wk = 0.0030053 k( 248) = ( 0.3636364 0.1818182 0.0909091), wk = 0.0030053 k( 249) = ( 0.3636364 0.1818182 0.1818182), wk = 0.0030053 k( 250) = ( 0.3636364 0.1818182 -0.4545455), wk = 0.0030053 k( 251) = ( 0.3636364 0.1818182 -0.3636364), wk = 0.0030053 k( 252) = ( 0.3636364 0.1818182 -0.2727273), wk = 0.0015026 k( 253) = ( 0.3636364 0.2727273 -0.0000000), wk = 0.0030053 k( 254) = ( 0.3636364 0.2727273 0.0909091), wk = 0.0030053 k( 255) = ( 0.3636364 0.2727273 0.1818182), wk = 0.0015026 k( 256) = ( 0.3636364 0.2727273 0.4545455), wk = 0.0030053 k( 257) = ( 0.3636364 0.2727273 -0.4545455), wk = 0.0030053 k( 258) = ( 0.3636364 0.2727273 -0.3636364), wk = 0.0030053 k( 259) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0030053 k( 260) = ( 0.3636364 0.3636364 0.0909091), wk = 0.0030053 k( 261) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0030053 k( 262) = ( 0.3636364 0.3636364 0.4545455), wk = 0.0030053 k( 263) = ( 0.3636364 0.3636364 -0.4545455), wk = 0.0030053 k( 264) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0015026 k( 265) = ( 0.3636364 0.4545455 -0.0000000), wk = 0.0030053 k( 266) = ( 0.3636364 0.4545455 0.0909091), wk = 0.0015026 k( 267) = ( 0.3636364 0.4545455 0.2727273), wk = 0.0030053 k( 268) = ( 0.3636364 0.4545455 0.3636364), wk = 0.0030053 k( 269) = ( 0.3636364 0.4545455 0.4545455), wk = 0.0030053 k( 270) = ( 0.3636364 0.4545455 -0.4545455), wk = 0.0030053 k( 271) = ( 0.3636364 -0.4545455 -0.0000000), wk = 0.0030053 k( 272) = ( 0.3636364 -0.4545455 0.1818182), wk = 0.0030053 k( 273) = ( 0.3636364 -0.4545455 0.2727273), wk = 0.0030053 k( 274) = ( 0.3636364 -0.4545455 0.3636364), wk = 0.0030053 k( 275) = ( 0.3636364 -0.4545455 0.4545455), wk = 0.0030053 k( 276) = ( 0.3636364 -0.4545455 -0.4545455), wk = 0.0015026 k( 277) = ( 0.3636364 -0.3636364 0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.3636364 0.0909091), wk = 0.0030053 k( 279) = ( 0.3636364 -0.3636364 0.1818182), wk = 0.0030053 k( 280) = ( 0.3636364 -0.3636364 0.2727273), wk = 0.0030053 k( 281) = ( 0.3636364 -0.3636364 0.3636364), wk = 0.0030053 k( 282) = ( 0.3636364 -0.3636364 0.4545455), wk = 0.0030053 k( 283) = ( 0.3636364 -0.2727273 0.0000000), wk = 0.0030053 k( 284) = ( 0.3636364 -0.2727273 0.0909091), wk = 0.0030053 k( 285) = ( 0.3636364 -0.2727273 0.1818182), wk = 0.0030053 k( 286) = ( 0.3636364 -0.2727273 0.2727273), wk = 0.0030053 k( 287) = ( 0.3636364 -0.2727273 0.3636364), wk = 0.0030053 k( 288) = ( 0.3636364 -0.2727273 0.4545455), wk = 0.0015026 k( 289) = ( 0.3636364 -0.1818182 0.0000000), wk = 0.0030053 k( 290) = ( 0.3636364 -0.1818182 0.0909091), wk = 0.0030053 k( 291) = ( 0.3636364 -0.1818182 0.1818182), wk = 0.0030053 k( 292) = ( 0.3636364 -0.1818182 0.2727273), wk = 0.0030053 k( 293) = ( 0.3636364 -0.1818182 0.3636364), wk = 0.0030053 k( 294) = ( 0.3636364 -0.1818182 -0.0909091), wk = 0.0015026 k( 295) = ( 0.3636364 -0.0909091 0.0000000), wk = 0.0030053 k( 296) = ( 0.3636364 -0.0909091 0.0909091), wk = 0.0030053 k( 297) = ( 0.3636364 -0.0909091 0.1818182), wk = 0.0030053 k( 298) = ( 0.3636364 -0.0909091 0.2727273), wk = 0.0030053 k( 299) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0015026 k( 300) = ( 0.3636364 -0.0909091 -0.1818182), wk = 0.0030053 k( 301) = ( 0.4545455 -0.0000000 0.0000000), wk = 0.0030053 k( 302) = ( 0.4545455 -0.0000000 0.0909091), wk = 0.0030053 k( 303) = ( 0.4545455 -0.0000000 0.1818182), wk = 0.0030053 k( 304) = ( 0.4545455 -0.0000000 0.2727273), wk = 0.0015026 k( 305) = ( 0.4545455 -0.0000000 -0.3636364), wk = 0.0030053 k( 306) = ( 0.4545455 -0.0000000 -0.2727273), wk = 0.0030053 k( 307) = ( 0.4545455 0.0909091 0.0000000), wk = 0.0030053 k( 308) = ( 0.4545455 0.0909091 0.0909091), wk = 0.0030053 k( 309) = ( 0.4545455 0.0909091 0.1818182), wk = 0.0030053 k( 310) = ( 0.4545455 0.0909091 -0.4545455), wk = 0.0030053 k( 311) = ( 0.4545455 0.0909091 -0.3636364), wk = 0.0030053 k( 312) = ( 0.4545455 0.0909091 -0.2727273), wk = 0.0015026 k( 313) = ( 0.4545455 0.1818182 -0.0000000), wk = 0.0030053 k( 314) = ( 0.4545455 0.1818182 0.0909091), wk = 0.0030053 k( 315) = ( 0.4545455 0.1818182 0.1818182), wk = 0.0015026 k( 316) = ( 0.4545455 0.1818182 0.4545455), wk = 0.0030053 k( 317) = ( 0.4545455 0.1818182 -0.4545455), wk = 0.0030053 k( 318) = ( 0.4545455 0.1818182 -0.3636364), wk = 0.0030053 k( 319) = ( 0.4545455 0.2727273 0.0000000), wk = 0.0030053 k( 320) = ( 0.4545455 0.2727273 0.0909091), wk = 0.0030053 k( 321) = ( 0.4545455 0.2727273 0.3636364), wk = 0.0030053 k( 322) = ( 0.4545455 0.2727273 0.4545455), wk = 0.0030053 k( 323) = ( 0.4545455 0.2727273 -0.4545455), wk = 0.0030053 k( 324) = ( 0.4545455 0.2727273 -0.3636364), wk = 0.0015026 k( 325) = ( 0.4545455 0.3636364 -0.0000000), wk = 0.0030053 k( 326) = ( 0.4545455 0.3636364 0.0909091), wk = 0.0015026 k( 327) = ( 0.4545455 0.3636364 0.2727273), wk = 0.0030053 k( 328) = ( 0.4545455 0.3636364 0.3636364), wk = 0.0030053 k( 329) = ( 0.4545455 0.3636364 0.4545455), wk = 0.0030053 k( 330) = ( 0.4545455 0.3636364 -0.4545455), wk = 0.0030053 k( 331) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0030053 k( 332) = ( 0.4545455 0.4545455 0.1818182), wk = 0.0030053 k( 333) = ( 0.4545455 0.4545455 0.2727273), wk = 0.0030053 k( 334) = ( 0.4545455 0.4545455 0.3636364), wk = 0.0030053 k( 335) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0030053 k( 336) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0015026 k( 337) = ( 0.4545455 -0.4545455 -0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.4545455 0.0909091), wk = 0.0030053 k( 339) = ( 0.4545455 -0.4545455 0.1818182), wk = 0.0030053 k( 340) = ( 0.4545455 -0.4545455 0.2727273), wk = 0.0030053 k( 341) = ( 0.4545455 -0.4545455 0.3636364), wk = 0.0030053 k( 342) = ( 0.4545455 -0.4545455 0.4545455), wk = 0.0030053 k( 343) = ( 0.4545455 -0.3636364 0.0000000), wk = 0.0030053 k( 344) = ( 0.4545455 -0.3636364 0.0909091), wk = 0.0030053 k( 345) = ( 0.4545455 -0.3636364 0.1818182), wk = 0.0030053 k( 346) = ( 0.4545455 -0.3636364 0.2727273), wk = 0.0030053 k( 347) = ( 0.4545455 -0.3636364 0.3636364), wk = 0.0030053 k( 348) = ( 0.4545455 -0.3636364 0.4545455), wk = 0.0015026 k( 349) = ( 0.4545455 -0.2727273 0.0000000), wk = 0.0030053 k( 350) = ( 0.4545455 -0.2727273 0.0909091), wk = 0.0030053 k( 351) = ( 0.4545455 -0.2727273 0.1818182), wk = 0.0030053 k( 352) = ( 0.4545455 -0.2727273 0.2727273), wk = 0.0030053 k( 353) = ( 0.4545455 -0.2727273 0.3636364), wk = 0.0030053 k( 354) = ( 0.4545455 -0.2727273 -0.0909091), wk = 0.0015026 k( 355) = ( 0.4545455 -0.1818182 0.0000000), wk = 0.0030053 k( 356) = ( 0.4545455 -0.1818182 0.0909091), wk = 0.0030053 k( 357) = ( 0.4545455 -0.1818182 0.1818182), wk = 0.0030053 k( 358) = ( 0.4545455 -0.1818182 0.2727273), wk = 0.0030053 k( 359) = ( 0.4545455 -0.1818182 0.3636364), wk = 0.0015026 k( 360) = ( 0.4545455 -0.1818182 -0.1818182), wk = 0.0030053 k( 361) = ( 0.4545455 -0.0909091 -0.0000000), wk = 0.0030053 k( 362) = ( 0.4545455 -0.0909091 0.0909091), wk = 0.0030053 k( 363) = ( 0.4545455 -0.0909091 0.1818182), wk = 0.0030053 k( 364) = ( 0.4545455 -0.0909091 0.2727273), wk = 0.0030053 k( 365) = ( 0.4545455 -0.0909091 -0.2727273), wk = 0.0030053 k( 366) = ( 0.4545455 -0.0909091 -0.1818182), wk = 0.0015026 Dense grid: 5425 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 4417 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 22) NL pseudopotentials 0.01 Mb ( 17, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 153) G-vector shells 0.00 Mb ( 50) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 34, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 13.99897, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 13.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.7 secs total energy = -134.68153214 Ry Harris-Foulkes estimate = -134.68427469 Ry estimated scf accuracy < 0.00569899 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.2 secs total energy = -134.68170326 Ry Harris-Foulkes estimate = -134.68186077 Ry estimated scf accuracy < 0.00033940 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.5 total cpu time spent up to now is 28.1 secs total energy = -134.68172395 Ry Harris-Foulkes estimate = -134.68172652 Ry estimated scf accuracy < 0.00000871 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 2.4 total cpu time spent up to now is 33.8 secs total energy = -134.68172532 Ry Harris-Foulkes estimate = -134.68172529 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-10, avg # of iterations = 2.6 total cpu time spent up to now is 40.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 555 PWs) bands (ev): 6.0245 6.0245 6.0245 6.0245 7.3396 7.3396 8.0614 8.0614 9.0588 9.0588 9.0588 9.0588 37.9850 37.9850 37.9850 37.9850 37.9851 38.6098 38.6098 44.1262 44.1263 44.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 569 PWs) bands (ev): 6.0237 6.0237 6.0714 6.0714 7.6445 7.6445 8.1235 8.1235 9.0050 9.0050 9.0889 9.0889 36.5166 36.5166 37.7001 37.7001 38.1750 38.1750 38.2947 38.2947 41.7462 41.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 571 PWs) bands (ev): 6.0043 6.0043 6.1272 6.1272 8.1369 8.1369 8.5956 8.5956 9.0806 9.0806 9.1966 9.1966 32.6303 32.6303 36.2273 36.2273 38.0048 38.0048 38.6532 38.6532 39.6570 39.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 563 PWs) bands (ev): 5.9552 5.9552 6.0709 6.0709 8.4485 8.4485 8.6124 8.6124 9.3841 9.3841 10.6551 10.6551 28.1783 28.1783 34.2550 34.2550 36.0410 36.0410 39.1174 39.1174 39.4267 39.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 559 PWs) bands (ev): 5.8911 5.8911 5.9323 5.9323 8.5278 8.5278 8.7229 8.7229 9.6937 9.6937 13.0642 13.0642 23.8089 23.8089 32.6386 32.6386 34.2142 34.2142 39.4028 39.4028 39.8461 39.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 554 PWs) bands (ev): 5.8134 5.8134 5.8580 5.8580 8.4895 8.4895 8.8594 8.8594 9.9567 9.9567 16.0641 16.0641 19.8049 19.8049 31.7009 31.7009 33.2592 33.2592 39.6216 39.6216 40.1098 40.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.0557 ( 569 PWs) bands (ev): 6.0237 6.0237 6.0714 6.0714 7.6445 7.6445 8.1235 8.1235 9.0050 9.0050 9.0889 9.0889 36.5166 36.5166 37.7001 37.7001 38.1750 38.1750 38.2947 38.2947 41.7462 41.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.1670 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.2784 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.3897 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.5010 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.6124 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.1113 ( 571 PWs) bands (ev): 6.0043 6.0043 6.1272 6.1272 8.1369 8.1369 8.5956 8.5956 9.0806 9.0806 9.1966 9.1966 32.6303 32.6303 36.2273 36.2273 38.0048 38.0048 38.6532 38.6532 39.6570 39.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.2227 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.3340 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.4454 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.5567 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2949 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928-0.0000 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4849 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.1670 ( 563 PWs) bands (ev): 5.9552 5.9552 6.0709 6.0709 8.4485 8.4485 8.6124 8.6124 9.3841 9.3841 10.6551 10.6551 28.1783 28.1783 34.2550 34.2550 36.0410 36.0410 39.1174 39.1174 39.4266 39.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.2784 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.3897 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.5010 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.6124 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893-0.0557 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.2227 ( 559 PWs) bands (ev): 5.8911 5.8911 5.9323 5.9323 8.5278 8.5278 8.7229 8.7229 9.6937 9.6937 13.0642 13.0642 23.8089 23.8089 32.6386 32.6386 34.2142 34.2142 39.4028 39.4028 39.8461 39.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.3340 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.4454 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.5567 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857-0.1113 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857-0.0000 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.2784 ( 554 PWs) bands (ev): 5.8134 5.8134 5.8580 5.8580 8.4895 8.4895 8.8594 8.8594 9.9567 9.9567 16.0641 16.0641 19.8049 19.8049 31.7009 31.7009 33.2592 33.2592 39.6216 39.6216 40.1098 40.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.3897 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.5010 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.6124 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.1670 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.0557 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.0557 ( 569 PWs) bands (ev): 6.0237 6.0237 6.0714 6.0714 7.6445 7.6445 8.1235 8.1235 9.0050 9.0050 9.0889 9.0889 36.5166 36.5166 37.7001 37.7001 38.1750 38.1750 38.2947 38.2947 41.7461 41.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.1670 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.2784 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0620 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.3897 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.5010 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.6124 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.1113 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.2227 ( 558 PWs) bands (ev): 6.0057 6.0057 6.1262 6.1262 8.1069 8.1069 8.8198 8.8198 9.0097 9.0097 9.8860 9.8860 31.7040 31.7040 34.1421 34.1421 34.3093 34.3093 39.4849 39.4849 42.4865 42.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.3340 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.4454 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.5567 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286-0.0000 ( 567 PWs) bands (ev): 6.0746 6.0746 6.0814 6.0814 7.9297 7.9297 8.1572 8.1572 8.9376 8.9376 9.1604 9.1604 35.9661 35.9661 36.6688 36.6688 38.0705 38.0705 38.2303 38.2303 40.3157 40.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.1670 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0620 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.2784 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.3897 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4633 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.5010 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.6124 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250-0.0557 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.2227 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.3340 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.4454 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.5567 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9227 23.9227 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.1113 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.0000 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.2784 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.3897 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.5010 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3055 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.6124 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9228 23.9228 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.1670 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2194 40.2194 40.9262 40.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.0557 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.3340 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.4454 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.5567 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.2227 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6195 40.6196 41.0489 41.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.1113 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.0000 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.2227 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.1113 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.0000 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4634 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.3340 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6195 40.6196 41.0489 41.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.7794 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.6680 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.1670 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.0557 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.2784 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2193 40.2194 40.9262 40.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.3897 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.7237 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.6124 ( 565 PWs) bands (ev): 6.0002 6.0002 6.2860 6.2860 8.0956 8.0956 9.1264 9.1264 9.3644 9.3644 19.7752 19.7752 21.5292 21.5292 22.7763 22.7763 35.7956 35.7956 38.9652 38.9652 39.3686 39.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.1113 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.0000 ( 558 PWs) bands (ev): 6.0057 6.0057 6.1262 6.1262 8.1069 8.1069 8.8198 8.8198 9.0097 9.0097 9.8860 9.8860 31.7040 31.7040 34.1421 34.1421 34.3093 34.3093 39.4849 39.4849 42.4865 42.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.2227 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.3340 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.4454 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.6680 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.0557 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.1670 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.2784 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.3897 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.5010 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.6124 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643-0.0000 ( 569 PWs) bands (ev): 6.0237 6.0237 6.0714 6.0714 7.6445 7.6445 8.1235 8.1235 9.0050 9.0050 9.0889 9.0889 36.5166 36.5166 37.7001 37.7001 38.1750 38.1750 38.2947 38.2947 41.7461 41.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.1113 ( 567 PWs) bands (ev): 6.0746 6.0746 6.0814 6.0814 7.9297 7.9297 8.1572 8.1572 8.9376 8.9376 9.1604 9.1604 35.9661 35.9661 36.6688 36.6688 38.0705 38.0705 38.2303 38.2303 40.3157 40.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.2227 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.3340 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.4454 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2193 40.2194 40.9262 40.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.5567 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6195 40.6196 41.0489 41.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.1113 ( 571 PWs) bands (ev): 6.0043 6.0043 6.1272 6.1272 8.1369 8.1369 8.5956 8.5956 9.0806 9.0806 9.1966 9.1966 32.6303 32.6303 36.2273 36.2273 38.0048 38.0048 38.6532 38.6532 39.6570 39.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.2227 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0620 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.3340 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.4454 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.5567 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2949 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643-0.0000 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.1670 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.2784 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.3897 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4633 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.5010 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.6124 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607-0.0557 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.2227 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.3340 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4634 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.4454 ( 556 PWs) bands (ev): 6.0384 6.0384 6.1555 6.1555 8.3159 8.3159 8.8050 8.8050 9.3258 9.3258 16.0531 16.0531 23.7350 23.7350 27.0918 27.0918 28.1014 28.1014 43.9670 43.9670 47.0762 47.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.5567 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.1113 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.0000 ( 563 PWs) bands (ev): 6.1905 6.1905 6.2065 6.2065 8.4411 8.4411 8.6105 8.6105 8.7130 8.7130 10.4669 10.4669 31.9687 31.9687 34.3345 34.3345 34.8109 34.8109 35.3182 35.3182 41.8712 41.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.2784 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.3897 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.5010 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.6124 ( 541 PWs) bands (ev): 6.1158 6.1158 6.2783 6.2783 8.1461 8.1461 8.9837 8.9837 9.2640 9.2640 19.4987 19.4987 22.4195 22.4195 23.7124 23.7124 26.2853 26.2853 46.9065 46.9065 47.1299 47.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.1670 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.0557 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9393 42.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.3340 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.4454 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.5567 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.2227 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.1113 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1661 43.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.0000 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0494 29.0494 33.5608 33.5608 35.2324 35.2324 43.0431 43.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.3897 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.5010 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.6124 ( 556 PWs) bands (ev): 6.0384 6.0384 6.1555 6.1555 8.3159 8.3159 8.8050 8.8050 9.3258 9.3258 16.0531 16.0531 23.7350 23.7350 27.0918 27.0918 28.1014 28.1014 43.9670 43.9670 47.0762 47.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.9464 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.1670 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.0557 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.1670 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.0557 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4633 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.2784 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.3897 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.7237 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.6124 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.1113 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.0000 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.2227 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.3340 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1664 43.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.4454 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.6680 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.0557 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.1670 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.2784 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9390 42.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.3897 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0493 29.0493 33.5608 33.5608 35.2324 35.2324 43.0431 43.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.5010 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.6124 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.0000 ( 571 PWs) bands (ev): 6.0043 6.0043 6.1272 6.1272 8.1369 8.1369 8.5956 8.5956 9.0806 9.0806 9.1966 9.1966 32.6303 32.6303 36.2273 36.2273 38.0048 38.0048 38.6532 38.6532 39.6570 39.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.1113 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.2227 ( 563 PWs) bands (ev): 6.1905 6.1905 6.2065 6.2065 8.4411 8.4411 8.6105 8.6105 8.7130 8.7130 10.4669 10.4669 31.9687 31.9687 34.3345 34.3345 34.8109 34.8109 35.3182 35.3182 41.8712 41.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.3340 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9390 42.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.4454 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1661 43.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.5567 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.0557 ( 566 PWs) bands (ev): 6.0234 6.0234 6.1202 6.1202 8.0071 8.0071 8.4619 8.4619 8.9294 8.9294 9.2024 9.2024 34.2516 34.2516 35.9219 35.9219 37.7855 37.7855 38.5755 38.5755 40.4848 40.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.1670 ( 572 PWs) bands (ev): 6.0731 6.0731 6.1577 6.1577 8.2359 8.2359 8.5751 8.5751 8.9036 8.9036 9.5631 9.5631 32.6751 32.6751 35.4265 35.4265 36.5026 36.5026 38.6042 38.6042 40.2343 40.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.2784 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.3897 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.5010 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.6124 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.1670 ( 563 PWs) bands (ev): 5.9552 5.9552 6.0709 6.0709 8.4485 8.4485 8.6124 8.6124 9.3841 9.3841 10.6551 10.6551 28.1783 28.1783 34.2550 34.2550 36.0410 36.0410 39.1174 39.1174 39.4266 39.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.2784 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.3897 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.5010 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.6124 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964-0.0557 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.2227 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.3340 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.4454 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.5567 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9228 23.9228 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.1113 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.0000 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.2784 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.3897 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.5010 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.6124 ( 541 PWs) bands (ev): 6.1158 6.1158 6.2783 6.2783 8.1461 8.1461 8.9837 8.9837 9.2640 9.2640 19.4987 19.4987 22.4195 22.4195 23.7124 23.7124 26.2853 26.2853 46.9065 46.9065 47.1299 47.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.1670 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.0557 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9393 42.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.3340 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.4454 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9227 23.9227 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.5567 ( 541 PWs) bands (ev): 6.1158 6.1158 6.2783 6.2783 8.1461 8.1461 8.9837 8.9837 9.2640 9.2640 19.4987 19.4987 22.4195 22.4195 23.7124 23.7124 26.2853 26.2853 46.9065 46.9065 47.1299 47.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.2227 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.1113 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0493 29.0493 33.5608 33.5608 35.2324 35.2324 43.0431 43.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.0000 ( 562 PWs) bands (ev): 6.1801 6.1801 6.3176 6.3176 8.5453 8.5453 8.5565 8.5565 9.0491 9.0491 13.6609 13.6609 28.5747 28.5747 30.8030 30.8030 31.1829 31.1829 33.6898 33.6898 44.4907 44.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.3897 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.5010 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9228 23.9228 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.6124 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.9464 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.1670 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.0557 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.4454 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.5567 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.8907 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 1.0021 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.1113 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.0000 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.1113 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.0000 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.2227 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.3340 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.4454 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.6680 ( 551 PWs) bands (ev): 5.9975 5.9975 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.0557 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.1670 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.2784 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0494 29.0494 33.5608 33.5608 35.2324 35.2324 43.0431 43.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.3897 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.5010 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.6124 ( 551 PWs) bands (ev): 5.9976 5.9976 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.0000 ( 563 PWs) bands (ev): 5.9552 5.9552 6.0709 6.0709 8.4485 8.4485 8.6124 8.6124 9.3841 9.3841 10.6551 10.6551 28.1783 28.1783 34.2550 34.2550 36.0410 36.0410 39.1174 39.1174 39.4266 39.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.1113 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.2227 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9390 42.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.3340 ( 562 PWs) bands (ev): 6.1801 6.1801 6.3176 6.3176 8.5453 8.5453 8.5565 8.5565 9.0491 9.0491 13.6609 13.6609 28.5747 28.5747 30.8030 30.8030 31.1829 31.1829 33.6898 33.6898 44.4907 44.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.4454 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.5567 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.0557 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.1670 ( 567 PWs) bands (ev): 6.0867 6.0867 6.2026 6.2026 8.3458 8.3458 8.6282 8.6282 9.0139 9.0139 10.7758 10.7758 30.1650 30.1650 32.4562 32.4562 36.2132 36.2132 37.3739 37.3739 40.5138 40.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.2784 ( 567 PWs) bands (ev): 6.1804 6.1804 6.2450 6.2450 8.3637 8.3637 8.7089 8.7089 8.9447 8.9447 12.0767 12.0767 28.8675 28.8675 32.0976 32.0976 33.2950 33.2950 35.8028 35.8028 42.9391 42.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.3897 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0494 29.0494 33.5608 33.5608 35.2324 35.2324 43.0431 43.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.5010 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.6124 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.1113 ( 565 PWs) bands (ev): 5.9976 5.9976 6.1362 6.1362 8.2479 8.2479 8.6907 8.6907 9.1522 9.1522 10.1074 10.1074 30.3996 30.3996 33.7302 33.7302 36.0620 36.0620 39.0369 39.0369 41.0621 41.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.2227 ( 570 PWs) bands (ev): 6.0383 6.0383 6.1296 6.1296 8.3903 8.3903 8.6327 8.6327 9.2194 9.2194 11.0586 11.0586 28.3799 28.3799 33.6320 33.6320 34.7977 34.7977 39.4887 39.4887 40.7023 40.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.3340 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.4454 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.5567 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000-0.0000 ( 558 PWs) bands (ev): 6.0057 6.0057 6.1262 6.1262 8.1069 8.1069 8.8198 8.8198 9.0097 9.0097 9.8860 9.8860 31.7040 31.7040 34.1421 34.1421 34.3093 34.3093 39.4849 39.4849 42.4865 42.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.2227 ( 559 PWs) bands (ev): 5.8911 5.8911 5.9323 5.9323 8.5278 8.5278 8.7229 8.7229 9.6937 9.6937 13.0642 13.0642 23.8089 23.8089 32.6386 32.6386 34.2142 34.2142 39.4028 39.4028 39.8461 39.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.3340 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.4454 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2949 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.5567 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.1113 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.0000 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.2784 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.3897 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.5010 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.6124 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9228 23.9228 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.1670 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2194 40.2195 40.9264 40.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.0557 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.3340 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.4454 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.5567 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.2227 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.1113 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1662 43.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.0000 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0494 29.0494 33.5608 33.5608 35.2324 35.2324 43.0431 43.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.3897 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.5010 ( 553 PWs) bands (ev): 5.9503 5.9503 6.3033 6.3033 8.4050 8.4050 8.7172 8.7172 9.3960 9.3960 18.7429 18.7429 21.6785 21.6785 23.9227 23.9227 29.5116 29.5116 43.5566 43.5566 44.7847 44.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.6124 ( 550 PWs) bands (ev): 6.0643 6.0643 6.2254 6.2254 8.2620 8.2620 8.8747 8.8747 9.3349 9.3349 18.4959 18.4959 21.8128 21.8128 25.4231 25.4231 27.1677 27.1677 45.2337 45.2337 47.1083 47.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.9464 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.1670 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.0557 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.4454 ( 559 PWs) bands (ev): 5.8965 5.8965 6.3069 6.3069 8.3874 8.3874 8.7576 8.7576 9.4533 9.4533 19.2072 19.2072 20.6026 20.6026 24.0037 24.0037 32.7795 32.7795 40.9128 40.9128 42.2713 42.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.5567 ( 554 PWs) bands (ev): 5.9358 5.9358 6.1827 6.1827 8.5199 8.5199 8.6799 8.6799 9.4731 9.4731 18.8546 18.8546 19.8386 19.8386 26.2148 26.2148 29.7768 29.7768 42.7950 42.7950 45.3054 45.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.8907 ( 565 PWs) bands (ev): 6.0002 6.0002 6.2860 6.2860 8.0956 8.0956 9.1264 9.1264 9.3644 9.3644 19.7752 19.7752 21.5292 21.5292 22.7763 22.7763 35.7956 35.7956 38.9652 38.9652 39.3686 39.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 1.0021 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.1113 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.0000 ( 554 PWs) bands (ev): 5.9767 5.9767 6.1323 6.1323 8.6855 8.6855 8.7773 8.7773 9.6837 9.6837 17.8743 17.8743 25.5863 25.5863 27.7836 27.7836 29.1339 29.1339 33.0688 33.0688 38.1512 38.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.5010 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.6124 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.8351 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.9464 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 1.0577 ( 551 PWs) bands (ev): 5.9975 5.9975 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107-0.0557 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.0557 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.1670 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.2784 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.3897 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.5010 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.6124 ( 547 PWs) bands (ev): 5.8606 5.8606 5.8868 5.8868 8.7535 8.7535 9.1034 9.1034 10.0551 10.0551 21.7852 21.7852 23.4591 23.4591 24.8823 24.8823 29.6981 29.6981 33.6845 33.6845 33.8071 33.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.0000 ( 559 PWs) bands (ev): 5.8911 5.8911 5.9323 5.9323 8.5278 8.5278 8.7229 8.7229 9.6937 9.6937 13.0642 13.0642 23.8089 23.8089 32.6386 32.6386 34.2142 34.2142 39.4028 39.4028 39.8461 39.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.1113 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2193 40.2194 40.9262 40.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.2227 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1661 43.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.3340 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.4454 ( 554 PWs) bands (ev): 5.9767 5.9767 6.1323 6.1323 8.6855 8.6855 8.7773 8.7773 9.6837 9.6837 17.8743 17.8743 25.5863 25.5863 27.7836 27.7836 29.1339 29.1339 33.0688 33.0688 38.1512 38.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.5567 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.0557 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.1670 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.2784 ( 564 PWs) bands (ev): 6.1460 6.1460 6.2706 6.2706 8.2492 8.2492 8.8173 8.8173 9.1890 9.1890 14.0499 14.0499 26.7200 26.7200 29.0493 29.0493 33.5608 33.5608 35.2324 35.2324 43.0431 43.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.3897 ( 553 PWs) bands (ev): 6.0943 6.0943 6.2668 6.2668 8.3387 8.3387 8.8145 8.8145 9.4088 9.4088 15.8766 15.8766 25.7951 25.7951 28.6149 28.6149 31.1295 31.1295 34.1752 34.1752 41.4470 41.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.5010 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.6124 ( 551 PWs) bands (ev): 5.9976 5.9976 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.1113 ( 559 PWs) bands (ev): 5.9681 5.9681 6.1647 6.1647 8.3497 8.3497 8.6628 8.6628 9.2473 9.2473 11.8997 11.8997 27.7551 27.7551 30.3636 30.3636 34.5833 34.5833 39.4041 39.4041 42.1286 42.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.2227 ( 562 PWs) bands (ev): 6.0405 6.0405 6.1871 6.1871 8.3125 8.3125 8.7306 8.7306 9.2757 9.2757 12.8057 12.8057 26.4346 26.4346 30.2840 30.2840 34.8986 34.8986 38.0964 38.0964 40.9220 40.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.3340 ( 559 PWs) bands (ev): 6.1002 6.1002 6.2115 6.2115 8.2043 8.2043 8.8080 8.8080 9.3939 9.3939 14.4088 14.4088 24.8182 24.8182 30.4031 30.4031 32.3602 32.3602 37.3719 37.3719 43.1661 43.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.4454 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.5567 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643-0.0000 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.1670 ( 561 PWs) bands (ev): 5.9411 5.9411 6.0585 6.0585 8.4728 8.4728 8.6492 8.6492 9.4254 9.4254 12.1370 12.1370 26.0604 26.0604 31.9991 31.9991 34.3234 34.3234 39.4943 39.4943 41.5209 41.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.2784 ( 562 PWs) bands (ev): 5.9748 5.9748 6.0194 6.0194 8.3798 8.3798 8.7600 8.7600 9.5819 9.5819 13.4339 13.4339 24.0702 24.0702 32.0548 32.0548 33.3991 33.3991 40.2194 40.2194 40.9263 40.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.3897 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.5010 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5342 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.6124 ( 565 PWs) bands (ev): 6.0002 6.0002 6.2860 6.2860 8.0956 8.0956 9.1264 9.1264 9.3644 9.3644 19.7752 19.7752 21.5292 21.5292 22.7763 22.7763 35.7956 35.7956 38.9652 38.9652 39.3686 39.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321-0.0557 ( 564 PWs) bands (ev): 5.9790 5.9790 6.1099 6.1099 8.2956 8.2956 8.7167 8.7167 9.2206 9.2206 11.6202 11.6202 28.0955 28.0955 31.5442 31.5442 32.7210 32.7210 40.4913 40.4913 43.5804 43.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.2784 ( 554 PWs) bands (ev): 5.8134 5.8134 5.8580 5.8580 8.4895 8.4895 8.8594 8.8594 9.9567 9.9567 16.0641 16.0641 19.8049 19.8049 31.7009 31.7009 33.2592 33.2592 39.6216 39.6216 40.1098 40.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.3897 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.5010 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2949 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.6124 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.1670 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.0557 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.3340 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.4454 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.5567 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4297 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.2227 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6196 40.6196 41.0489 41.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.1113 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.0000 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.3897 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.5010 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.6124 ( 556 PWs) bands (ev): 6.0384 6.0384 6.1555 6.1555 8.3159 8.3159 8.8050 8.8050 9.3258 9.3258 16.0531 16.0531 23.7350 23.7350 27.0918 27.0918 28.1014 28.1014 43.9670 43.9670 47.0762 47.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.9464 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.1670 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.0557 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.4454 ( 555 PWs) bands (ev): 5.9013 5.9013 6.2674 6.2674 8.3966 8.3966 8.7338 8.7338 9.4440 9.4440 16.9013 16.9013 22.5251 22.5251 25.1757 25.1757 32.9471 32.9471 40.4454 40.4454 42.5971 42.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.5567 ( 550 PWs) bands (ev): 5.9456 5.9456 6.1721 6.1721 8.4631 8.4631 8.6981 8.6981 9.4180 9.4180 16.3302 16.3302 22.5884 22.5884 26.7950 26.7950 30.0789 30.0789 42.5340 42.5340 45.4298 45.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.8907 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 1.0021 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.1113 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.0000 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.5010 ( 560 PWs) bands (ev): 5.8794 5.8794 6.1359 6.1359 8.4396 8.4396 8.7581 8.7581 9.5989 9.5989 17.2033 17.2033 20.5714 20.5714 27.3779 27.3779 32.8133 32.8133 40.2152 40.2152 43.2948 43.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.6124 ( 557 PWs) bands (ev): 5.9002 5.9002 5.9956 5.9956 8.5838 8.5838 8.7116 8.7116 9.6359 9.6359 16.8949 16.8949 20.2838 20.2838 29.0385 29.0385 30.9101 30.9101 41.5860 41.5860 43.2681 43.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.8351 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.9464 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 1.0577 ( 551 PWs) bands (ev): 5.9976 5.9976 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464-0.0557 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.5567 ( 554 PWs) bands (ev): 5.8367 5.8367 5.9216 5.9216 8.4755 8.4755 8.8368 8.8368 9.8724 9.8724 17.7874 17.7874 18.4633 18.4633 30.3282 30.3282 32.7259 32.7259 39.9805 39.9805 41.6746 41.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.7794 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.8907 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.0021 ( 551 PWs) bands (ev): 5.9975 5.9975 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.1134 ( 547 PWs) bands (ev): 5.8606 5.8606 5.8868 5.8868 8.7535 8.7535 9.1034 9.1034 10.0551 10.0551 21.7852 21.7852 23.4591 23.4591 24.8823 24.8823 29.6981 29.6981 33.6845 33.6845 33.8071 33.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428-0.0000 ( 558 PWs) bands (ev): 5.7857 5.7857 5.8112 5.8112 9.0130 9.0130 9.0344 9.0344 10.1814 10.1814 22.0717 22.0717 24.2949 24.2949 25.7855 25.7855 27.4577 27.4577 32.8291 32.8291 33.4583 33.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.0000 ( 554 PWs) bands (ev): 5.8134 5.8134 5.8580 5.8580 8.4895 8.4895 8.8594 8.8594 9.9567 9.9567 16.0641 16.0641 19.8049 19.8049 31.7009 31.7009 33.2592 33.2592 39.6216 39.6216 40.1098 40.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.1113 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6195 40.6196 41.0489 41.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.2227 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.3340 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.4454 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.5567 ( 558 PWs) bands (ev): 5.7857 5.7857 5.8112 5.8112 9.0130 9.0130 9.0344 9.0344 10.1814 10.1814 22.0717 22.0717 24.2949 24.2949 25.7855 25.7855 27.4577 27.4577 32.8291 32.8291 33.4583 33.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.0557 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.1670 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.2784 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.3897 ( 559 PWs) bands (ev): 6.0176 6.0176 6.1599 6.1599 8.3375 8.3375 8.9969 8.9969 9.6690 9.6690 18.2765 18.2765 24.1884 24.1884 26.1769 26.1769 31.7281 31.7281 34.1521 34.1521 38.3254 38.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.5010 ( 550 PWs) bands (ev): 5.8954 5.8954 5.9861 5.9861 8.6671 8.6671 9.0248 9.0248 9.9380 9.9380 20.3189 20.3189 23.6618 23.6618 26.1085 26.1085 29.6879 29.6879 33.5068 33.5068 35.4555 35.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.6124 ( 547 PWs) bands (ev): 5.8606 5.8606 5.8868 5.8868 8.7535 8.7535 9.1034 9.1034 10.0551 10.0551 21.7852 21.7852 23.4591 23.4591 24.8823 24.8823 29.6981 29.6981 33.6845 33.6845 33.8071 33.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.1113 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.2227 ( 565 PWs) bands (ev): 6.0088 6.0088 6.2395 6.2395 8.2143 8.2143 8.8573 8.8573 9.3899 9.3899 15.1864 15.1864 24.3340 24.3340 26.9616 26.9616 35.2491 35.2491 37.6952 37.6952 40.9819 40.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.3340 ( 559 PWs) bands (ev): 6.0818 6.0818 6.2391 6.2391 8.1190 8.1190 8.9366 8.9366 9.5142 9.5142 16.6554 16.6554 23.4195 23.4195 27.2535 27.2535 33.3658 33.3658 36.5696 36.5696 41.7555 41.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.4454 ( 554 PWs) bands (ev): 6.0212 6.0212 6.1996 6.1996 8.2265 8.2265 8.9556 8.9556 9.7185 9.7185 18.6632 18.6632 22.2523 22.2523 27.5067 27.5067 31.1998 31.1998 35.9539 35.9539 38.5466 38.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.5567 ( 551 PWs) bands (ev): 5.9976 5.9976 6.0902 6.0902 8.3113 8.3113 9.1108 9.1108 9.7836 9.7836 20.5036 20.5036 22.1261 22.1261 25.1842 25.1842 32.2266 32.2266 35.3918 35.3918 35.9632 35.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286-0.0000 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.1670 ( 560 PWs) bands (ev): 5.9175 5.9175 6.1606 6.1606 8.4223 8.4223 8.6984 8.6984 9.4276 9.4276 14.2929 14.2929 24.2310 24.2310 28.3295 28.3295 33.4419 33.4419 39.8546 39.8546 42.8667 42.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.2784 ( 555 PWs) bands (ev): 5.9707 5.9707 6.1358 6.1358 8.2555 8.2555 8.8215 8.8215 9.6043 9.6043 15.4919 15.4919 22.4454 22.4454 29.0178 29.0178 33.8309 33.8309 39.3327 39.3327 41.3053 41.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.3897 ( 560 PWs) bands (ev): 6.0140 6.0140 6.1873 6.1873 8.1256 8.1256 8.8465 8.8465 9.7323 9.7323 17.3776 17.3776 20.9085 20.9085 29.4301 29.4301 31.9169 31.9169 39.2929 39.2929 42.4994 42.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.5010 ( 558 PWs) bands (ev): 6.0490 6.0490 6.2217 6.2217 8.0680 8.0680 8.9786 8.9786 9.6683 9.6683 19.3800 19.3800 20.3301 20.3301 26.7237 26.7237 33.1949 33.1949 38.4227 38.4227 39.4339 39.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.6124 ( 555 PWs) bands (ev): 6.0949 6.0949 6.1916 6.1916 8.0448 8.0448 9.1732 9.1732 9.5137 9.5137 19.2773 19.2773 22.2576 22.2576 24.2274 24.2274 35.1213 35.1213 36.4949 36.4949 38.6911 38.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321-0.0557 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4633 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.2227 ( 559 PWs) bands (ev): 5.8738 5.8738 5.9578 5.9578 8.4851 8.4851 8.7797 8.7797 9.7284 9.7284 14.8325 14.8325 21.9113 21.9113 30.7804 30.7804 33.1374 33.1374 39.8413 39.8413 41.6329 41.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.3340 ( 554 PWs) bands (ev): 5.8862 5.8862 5.9693 5.9693 8.3561 8.3561 8.8356 8.8356 9.8725 9.8725 16.4398 16.4398 20.0733 20.0733 31.1042 31.1042 32.6688 32.6688 40.6195 40.6196 41.0489 41.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.4454 ( 560 PWs) bands (ev): 5.9342 5.9342 6.1146 6.1146 8.2370 8.2370 8.8462 8.8462 9.7597 9.7597 18.6483 18.6483 18.8311 18.8311 28.5666 28.5666 33.4625 33.4625 40.0119 40.0119 41.5266 41.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.5567 ( 562 PWs) bands (ev): 5.9869 5.9869 6.2476 6.2476 8.1472 8.1472 8.9601 8.9601 9.5023 9.5023 18.0362 18.0362 21.4022 21.4022 25.3954 25.3954 35.0581 35.0581 38.7060 38.7060 40.5343 40.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.1113 ( 557 PWs) bands (ev): 5.9334 5.9334 6.0528 6.0528 8.5105 8.5105 8.6678 8.6678 9.4458 9.4458 13.9881 13.9881 24.0754 24.0754 29.9159 29.9159 31.5431 31.5431 41.2526 41.2526 43.4028 43.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.0000 ( 560 PWs) bands (ev): 5.9686 5.9686 6.1352 6.1352 8.3691 8.3691 8.7117 8.7117 9.3069 9.3069 13.7466 13.7466 25.6108 25.6108 28.6482 28.6482 30.9830 30.9830 41.7309 41.7309 45.4634 45.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 26.6693 ev ! total energy = -134.68172536 Ry Harris-Foulkes estimate = -134.68172537 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.57588707 Ry hartree contribution = 15.50420001 Ry xc contribution = -32.89830496 Ry ewald contribution = -120.86350014 Ry smearing contrib. (-TS) = -0.00000734 Ry convergence has been achieved in 5 iterations Writing output data file Pb.save init_run : 1.71s CPU 1.85s WALL ( 1 calls) electrons : 35.87s CPU 37.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.55s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 30.76s CPU 32.26s WALL ( 6 calls) sum_band : 5.04s CPU 5.18s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.06s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 4758 calls) cegterg : 30.21s CPU 31.25s WALL ( 2196 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.17s WALL ( 2196 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 14.57s CPU 15.56s WALL ( 8313 calls) s_psi : 0.59s CPU 0.50s WALL ( 8313 calls) g_psi : 0.01s CPU 0.02s WALL ( 5751 calls) cdiaghg : 13.99s CPU 14.15s WALL ( 7581 calls) cegterg:over : 0.69s CPU 0.72s WALL ( 5751 calls) cegterg:upda : 0.48s CPU 0.54s WALL ( 5751 calls) cegterg:last : 0.30s CPU 0.27s WALL ( 2196 calls) cdiaghg:chol : 0.81s CPU 0.80s WALL ( 7581 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 7581 calls) cdiaghg:para : 1.02s CPU 1.03s WALL ( 15162 calls) Called by h_psi: h_psi:vloc : 13.37s CPU 14.28s WALL ( 8313 calls) h_psi:vnl : 1.18s CPU 1.26s WALL ( 8313 calls) add_vuspsi : 0.65s CPU 0.68s WALL ( 8313 calls) General routines calbec : 0.73s CPU 0.73s WALL ( 10509 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 15.24s CPU 16.24s WALL ( 595684 calls) interpolate : 0.01s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 9.50s CPU 10.17s WALL ( 595912 calls) PWSCF : 42.54s CPU 50.62s WALL This run was terminated on: 21: 5: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=